dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate

C45H72O16 — CID 171348639

IUPACdimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate
SMILESCCC(=O)O[C@@H](C/C=C(\C)C(=O)OC)[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H](C[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H]1C[C@H](C)C[C@]2(C[C@H](C)C[C@@](O)(CC(C)=O)O2)O1)OC(=O)CC(C)C
InChIInChI=1S/C45H72O16/c1-14-36(48)57-33(16-15-29(8)42(51)54-12)39(43(52)55-13)41(56-32(11)47)34(58-37(49)17-25(2)3)20-30(9)40(59-38(50)18-26(4)5)35-19-27(6)22-45(60-35)23-28(7)21-44(53,61-45)24-31(10)46/h15,25-28,30,33-35,39-41,53H,14,16-24H2,1-13H3/b29-15+/t27-,28+,30-,33-,34+,35-,39-,40-,41-,44-,45-/m0/s1
InChIKeyVXULRZBSIZCHOV-AWQVLAOLSA-N
MW869.05 g/mol
LogP6.11
Rot. Bonds22

About dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate

dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate (PubChem CID 171348639) has the molecular formula C45H72O16 and a molecular weight of 869.05 g/mol. Its IUPAC name is dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate.

Molecular Properties

Compound Namedimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate
PubChem CID171348639
Molecular FormulaC45H72O16
Molecular Weight869.05 g/mol
Exact Mass868.48
IUPAC Namedimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate
SMILESCCC(=O)O[C@@H](C/C=C(\C)C(=O)OC)[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H](C[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H]1C[C@H](C)C[C@]2(C[C@H](C)C[C@@](O)(CC(C)=O)O2)O1)OC(=O)CC(C)C
InChIInChI=1S/C45H72O16/c1-14-36(48)57-33(16-15-29(8)42(51)54-12)39(43(52)55-13)41(56-32(11)47)34(58-37(49)17-25(2)3)20-30(9)40(59-38(50)18-26(4)5)35-19-27(6)22-45(60-35)23-28(7)21-44(53,61-45)24-31(10)46/h15,25-28,30,33-35,39-41,53H,14,16-24H2,1-13H3/b29-15+/t27-,28+,30-,33-,34+,35-,39-,40-,41-,44-,45-/m0/s1
InChIKeyVXULRZBSIZCHOV-AWQVLAOLSA-N
XLogP6.11
TPSA213.56 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.05
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate?
The IUPAC name of dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate (CID 171348639) is dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate.
What is the SMILES notation for dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate?
The canonical SMILES for dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate is CCC(=O)O[C@@H](C/C=C(\C)C(=O)OC)[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H](C[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H]1C[C@H](C)C[C@]2(C[C@H](C)C[C@@](O)(CC(C)=O)O2)O1)OC(=O)CC(C)C.
What is the InChIKey of dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate?
The InChIKey is VXULRZBSIZCHOV-AWQVLAOLSA-N. The full InChI is InChI=1S/C45H72O16/c1-14-36(48)57-33(16-15-29(8)42(51)54-12)39(43(52)55-13)41(56-32(11)47)34(58-37(49)17-25(2)3)20-30(9)40(59-38(50)18-26(4)5)35-19-27(6)22-45(60-35)23-28(7)21-44(53,61-45)24-31(10)46/h15,25-28,30,33-35,39-41,53H,14,16-24H2,1-13H3/b29-15+/t27-,28+,30-,33-,34+,35-,39-,40-,41-,44-,45-/m0/s1.
What are the key properties of dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate?
dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate has a molecular weight of 869.05 g/mol, XLogP of 6.11, 22 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2S,4R,6S,8S,10S)-2-hydroxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate is sourced from PubChem (CID 171348639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).